Molecule card · MolClass #51800

14727718

14727718: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14727718Mitochondrial Fusion · compound_name
MolClass ID: 51800
InChIKey: HVQDLADDHYEBQN-PKTZIBPZSA-N
Canonical SMILES: COC(=O)C5C(C#N)C2(c3ccccc3(c1ccccc12))N(c4ccc(cc4)Cl)N5(C#N)
Standard InChI: InChI=1S/C25H17ClN4O2/c1-32-24(31)23-22(14-27)25(30(29(23)15-28)17-12-10-16(26)11-13-17)20-8-4-2-6-18(20)19-7-3-5-9-21(19)25/h2-13,22-23H,1H3/t22-,23+/m1/s1
Stored Murcko scaffold: c1ccc(cc1)N2NCCC32c4ccccc4-c5ccccc53

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

14727719#29237
14727720#51803

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.882 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.247; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14727718